기본 정보
- 표준 SMILES
c1ccc(C(c2ccccc2)N2CCNCC2)cc1- InChIKey
NWVNXDKZIQLBNM-UHFFFAOYSA-N- 분자식
- C17H20N2
- 평균 분자량
- 252.35 g/mol
- 단동위원소 질량
- 252.16264865
이름 및 식별자
- 우선 이름
- Benzhydrylpiperazine
- IUPAC
- 1-benzhydrylpiperazine
- 영어명
- 1-Benzhydrylpiperazine
- 분자식
- C17H20N2
- 분자량
- 252.35
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
841-77-0- PubChem CID
- 70048
- DTXSID
DTXSID80232968- ChEMBL
CHEMBL1490469- UNII
- NU6V5ZHD9P
- EC Number
- 212-667-7
- Nikkaji
- J29.024F
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 15.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 230
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 90 · 90-93 °C
- 끓는 점
- 185 °C/2mmHg · 185°C/2mmHg(lit.)
- 밀도
- 1.0546 · 1.0546 (rough estimate)
- 증기압
- 0.001 Pa · 0.001Pa at 20℃
- 굴절률
- 1.5794 · 1.5794 (estimate)
- 인화점
- 115 °C · 115 °C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 메탄올(약간)에 용해됨
- 산도 계수 (pKa)
- 9.05 · 9.05±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 밝은 노란색
- 수용성
- 0.45 g/L · 0.45g/L(20℃)
- BRN
- 222773 · 222773
- InChI
- 1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
- InChIKey
- NWVNXDKZIQLBNM-UHFFFAOYSA-N
- SMILES
- C1CN(CCN1)C(c2ccccc2)c3ccccc3
- LogP
- 0.6 at · 0.6 at 20℃
- NIST
- Benzhydryl piperazine(841-77-0)
화학적 성질
white to light yellow crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.
Warning
H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (13.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (13.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (11.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (11.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 52 reports by companies.;There are 9 notifications provided by 51 of 52 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
규제 정보
안전 데이터
- wgk
- 3
- rtecs
- TL6465000
- HS 번호
- 29339900
- risk_code
- 22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- F 고인화성물질
- 34
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Repr. 2Skin Sens. 1ASTOT RE 1STOT SE 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
응용 분야
용도1-Benzhydrylpiperazine is an intermediate used in drug synthesis
일반 설명1-(Diphenylmethyl)piperazine is an intermediate during drug synthesis. It has been reported to be formed during the oxidative metabolism of cinnarizine (CZ) [1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine] in rat liver microsomes. It reacts with quinone in acetonitrile, followed by oxidation with an alkaline potassium ferricyanide, to afford 4-amino-3,6-di(tert-butyl)-o-benzoquinones.
상·하류 제품 정보
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